CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192745 (106297)

Formula C₂₀H₃₂

MW 272.47

InChIKey XSIVJVJUIXOEPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 6.928

PSA 0

MR 95.884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.67632

PM7_Total_Energy_ev -2887.73261

PM7_Electronic_Energy_ev -23755.62198

PM7_Dipole_Debye 0.9578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 351.71

PM7_COSMO_Volue_cubic_ang 434.69

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 2.0238135919696147

OPENEYE_Name (6~{E},10~{E})-7,11,15-trimethyl-3-methylene-hexadeca-1,6,10,14-tetraene

SMILES C=CC(=C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C=CC(=C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,1,4,8-10,12-13,16H2,2-3,5-6H3

InChI_3D 1S/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,1,4,8-10,12-13,16H2,2-3,5-6H3/b19-15+,20-14+

AuxInfo 1/0/N:1,11,12,2,14,13,3,16,15,17,4,18,20,5,6,19,8,7,10,9/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d2s3;d4;w5;w6;s8;s8;s9;s10;s5;s4;s6;s7s15;s9s17;s10s16;s1;s1;s2;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,1.7321,0;1,0,0;11.5,.866,0;4.5,.866,0;8,1.732,0;1.5,.866,0;12,0,0;5,1.7321,0;8.5,.866,0;11.5,-.866,0;13,0,0;4.5,2.5981,0;8,0,0;3.5,.866,0;10.5,.866,0;7,1.732,0;2.5,.866,0;6,1.732,0;9.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;11.75,1.299,0;4.75,.433,0;8.25,2.1651,0;11.067,-.616,0;11.933,-1.116,0;11.25,-1.299,0;13,-.5,0;13,.5,0;13.5,0,0;4.067,2.3481,0;4.933,2.8481,0;4.25,3.0311,0;7.567,.25,0;8.433,-.25,0;7.75,-.433,0;3.5,.366,0;3.5,1.366,0;10.5,1.366,0;10.5,.366,0;7,1.232,0;7,2.232,0;2.5,1.366,0;2.5,.366,0;6,2.232,0;6,1.232,0;9.5,.366,0;9.5,1.366,0;

Duplicates ChEBI192745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	XSIVJVJUIXOEPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	6.928
PSA	0
MR	95.884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.67632
PM7_Total_Energy_ev	-2887.73261
PM7_Electronic_Energy_ev	-23755.62198
PM7_Dipole_Debye	0.9578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	351.71
PM7_COSMO_Volue_cubic_ang	434.69
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	2.0238135919696147
OPENEYE_Name	(6~{E},10~{E})-7,11,15-trimethyl-3-methylene-hexadeca-1,6,10,14-tetraene
SMILES	C=CC(=C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C=CC(=C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,1,4,8-10,12-13,16H2,2-3,5-6H3
InChI_3D	1S/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,1,4,8-10,12-13,16H2,2-3,5-6H3/b19-15+,20-14+
AuxInfo	1/0/N:1,11,12,2,14,13,3,16,15,17,4,18,20,5,6,19,8,7,10,9/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d2s3;d4;w5;w6;s8;s8;s9;s10;s5;s4;s6;s7s15;s9s17;s10s16;s1;s1;s2;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,1.7321,0;1,0,0;11.5,.866,0;4.5,.866,0;8,1.732,0;1.5,.866,0;12,0,0;5,1.7321,0;8.5,.866,0;11.5,-.866,0;13,0,0;4.5,2.5981,0;8,0,0;3.5,.866,0;10.5,.866,0;7,1.732,0;2.5,.866,0;6,1.732,0;9.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;11.75,1.299,0;4.75,.433,0;8.25,2.1651,0;11.067,-.616,0;11.933,-1.116,0;11.25,-1.299,0;13,-.5,0;13,.5,0;13.5,0,0;4.067,2.3481,0;4.933,2.8481,0;4.25,3.0311,0;7.567,.25,0;8.433,-.25,0;7.75,-.433,0;3.5,.366,0;3.5,1.366,0;10.5,1.366,0;10.5,.366,0;7,1.232,0;7,2.232,0;2.5,1.366,0;2.5,.366,0;6,2.232,0;6,1.232,0;9.5,.366,0;9.5,1.366,0;
Duplicates	ChEBI192745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192745.sdf